GENERAL INFO

Title: 000284716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1166.87833112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9352 -1.4211 -0.7871 2.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1105 -101.3806 -107.1053 -9.5839 3.0949 -0.6976

JOB |

Energies

Energy Value Units
SCF Done: -1166.87833724 Eh
Zero-point correction 0.221977 Eh
Thermal correction to Energy 0.237389 Eh
Thermal correction to Enthalpy 0.238334 Eh
Thermal correction to Gibbs Free Energy 0.177157 Eh
Sum of electronic and zero-point Energies -1166.656360 Eh
Sum of electronic and thermal Energies -1166.640948 Eh
Sum of electronic and thermal Enthalpies -1166.640004 Eh
Sum of electronic and thermal Free Energies -1166.701180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1578 2.1038 0.7854 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2003 -95.3163 -107.1314 5.0698 -2.4089 -1.9174

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